3-(azepane-1-sulfonyl)-5-(6-methoxypyridin-3-yl)benzoic acid

• ChemBase ID: 442607
• Molecular Formular: C19H22N2O5S
• Molecular Mass: 390.45338
• Monoisotopic Mass: 390.12494281
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cnc(cc1)OC)N1CCCCCC1
• Canonical SMILES: COc1ccc(cn1)c1cc(cc(c1)S(=O)(=O)N1CCCCCC1)C(=O)O
• InChI: InChI=1S/C19H22N2O5S/c1-26-18-7-6-14(13-20-18)15-10-16(19(22)23)12-17(11-15)27(24,25)21-8-4-2-3-5-9-21/h6-7,10-13H,2-5,8-9H2,1H3,(H,22,23)
• InChIKey: IVXIVJOBEMHBHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-sulfonyl)-5-(6-methoxypyridin-3-yl)benzoic acid
• IUPAC Traditional name: 3-(azepane-1-sulfonyl)-5-(6-methoxypyridin-3-yl)benzoic acid
• Synonyms: 3-(azepan-1-ylsulfonyl)-5-(6-methoxypyridin-3-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6879396
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0089645
• LogD (pH = 7.4): -0.47515136
• Log P: 2.6543686
• Molar Refractivity: 101.7645 cm^3
• Polarizability: 40.82909 Å^3
• Polar Surface Area: 96.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.14
• LOG S: -5.58
• Polar Surface Area: 96.8 Å^2
• Rotatable Bonds: 4